2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide

C8H17N3O — CID 146385188

IUPAC2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide
SMILESCC(C=O)/N=C(\N)C(N)C(C)C
InChIInChI=1S/C8H17N3O/c1-5(2)7(9)8(10)11-6(3)4-12/h4-7H,9H2,1-3H3,(H2,10,11)
InChIKeyIYHIYQNBSCAJHG-UHFFFAOYSA-N
MW171.24 g/mol
LogP-0.09
Rot. Bonds4

About 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide

2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide (PubChem CID 146385188) has the molecular formula C8H17N3O and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide.

Molecular Properties

Compound Name2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide
PubChem CID146385188
Molecular FormulaC8H17N3O
Molecular Weight171.24 g/mol
Exact Mass171.14
IUPAC Name2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide
SMILESCC(C=O)/N=C(\N)C(N)C(C)C
InChIInChI=1S/C8H17N3O/c1-5(2)7(9)8(10)11-6(3)4-12/h4-7H,9H2,1-3H3,(H2,10,11)
InChIKeyIYHIYQNBSCAJHG-UHFFFAOYSA-N
XLogP-0.09
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide?
The IUPAC name of 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide (CID 146385188) is 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide.
What is the SMILES notation for 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide?
The canonical SMILES for 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide is CC(C=O)/N=C(\N)C(N)C(C)C.
What is the InChIKey of 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide?
The InChIKey is IYHIYQNBSCAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O/c1-5(2)7(9)8(10)11-6(3)4-12/h4-7H,9H2,1-3H3,(H2,10,11).
What are the key properties of 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide?
2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide has a molecular weight of 171.24 g/mol, XLogP of -0.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N'-(1-oxopropan-2-yl)butanimidamide is sourced from PubChem (CID 146385188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).